4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C27H25FN6 — CID 123335356

About 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 123335356) has the molecular formula C27H25FN6 and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 123335356
• Molecular Formula: C27H25FN6
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.21
• IUPAC Name: 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: CC1CCC=C(c2cnc3[nH]cc(-c4cc(C5(c6ccccc6F)CC5)nc(N)n4)c3c2)C=N1
• InChI: InChI=1S/C27H25FN6/c1-16-5-4-6-17(13-30-16)18-11-19-20(15-32-25(19)31-14-18)23-12-24(34-26(29)33-23)27(9-10-27)21-7-2-3-8-22(21)28/h2-3,6-8,11-16H,4-5,9-10H2,1H3,(H,31,32)(H2,29,33,34)
• InChIKey: LMQKHGOYRZIKCI-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 92.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 123335356) is 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is CC1CCC=C(c2cnc3[nH]cc(-c4cc(C5(c6ccccc6F)CC5)nc(N)n4)c3c2)C=N1.

What is the InChIKey of 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is LMQKHGOYRZIKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6/c1-16-5-4-6-17(13-30-16)18-11-19-20(15-32-25(19)31-14-18)23-12-24(34-26(29)33-23)27(9-10-27)21-7-2-3-8-22(21)28/h2-3,6-8,11-16H,4-5,9-10H2,1H3,(H,31,32)(H2,29,33,34).

What are the key properties of 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 452.54 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-fluorophenyl)cyclopropyl]-6-[5-(2-methyl-3,4-dihydro-2H-azepin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 123335356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).